기본 정보
- CAS
3947-38-4- 표준 SMILES
C=CC1=C(C)C(CC2=NC(=Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O- InChIKey
DOKCNDVEPDZOJQ-UHFFFAOYSA-N- 분자식
- C33H40N4O6
- 평균 분자량
- 588.7 g/mol
- 단동위원소 질량
- 588.29478501
이름 및 식별자
- 우선 이름
- 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid
- IUPAC
- 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid
- 영어명
- 3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
- 분자식
- C33H40N4O6
- 분자량
- 0
이름 및 동의어
3947-38-4SCHEMBL21594808DTXSID803315263-{2-({3-(2-Carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl}methylene)-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2H-pyrrol-3-yl}propanoic acid3-{2-({3-(2-Carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene}methyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl}propanoic acidD-Urobilin3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
데이터베이스 식별자
- CAS
3947-38-4- PubChem CID
- 440786
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 161 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,380
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